[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-cyanophenoxy)-3-octadecoxypropyl] hydrogen phosphate

C40H59N6O9P — CID 167002246

About [(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-cyanophenoxy)-3-octadecoxypropyl] hydrogen phosphate

[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-cyanophenoxy)-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 167002246) has the molecular formula C40H59N6O9P and a molecular weight of 798.92 g/mol. Its IUPAC name is [(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-cyanophenoxy)-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-cyanophenoxy)-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 167002246
• Molecular Formula: C40H59N6O9P
• Molecular Weight: 798.92 g/mol
• Exact Mass: 798.41
• IUPAC Name: [(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-cyanophenoxy)-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1C#N
• InChI: InChI=1S/C40H59N6O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-51-26-32(54-34-21-18-17-20-31(34)25-41)27-52-56(49,50)53-28-35-37(47)38(48)40(29-42,55-35)36-23-22-33-39(43)44-30-45-46(33)36/h17-18,20-23,30,32,35,37-38,47-48H,2-16,19,24,26-28H2,1H3,(H,49,50)(H2,43,44,45)/t32-,35?,37-,38-,40+/m1/s1
• InChIKey: WRXZKJKBQHUAJN-JBKMADCFSA-N
• XLogP: 6.88
• TPSA: 227.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.92
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-cyanophenoxy)-3-octadecoxypropyl] hydrogen phosphate?

The IUPAC name of [(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-cyanophenoxy)-3-octadecoxypropyl] hydrogen phosphate (CID 167002246) is [(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-cyanophenoxy)-3-octadecoxypropyl] hydrogen phosphate.

What is the SMILES notation for [(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-cyanophenoxy)-3-octadecoxypropyl] hydrogen phosphate?

The canonical SMILES for [(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-cyanophenoxy)-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1C#N.

What is the InChIKey of [(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-cyanophenoxy)-3-octadecoxypropyl] hydrogen phosphate?

The InChIKey is WRXZKJKBQHUAJN-JBKMADCFSA-N. The full InChI is InChI=1S/C40H59N6O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-51-26-32(54-34-21-18-17-20-31(34)25-41)27-52-56(49,50)53-28-35-37(47)38(48)40(29-42,55-35)36-23-22-33-39(43)44-30-45-46(33)36/h17-18,20-23,30,32,35,37-38,47-48H,2-16,19,24,26-28H2,1H3,(H,49,50)(H2,43,44,45)/t32-,35?,37-,38-,40+/m1/s1.

What are the key properties of [(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-cyanophenoxy)-3-octadecoxypropyl] hydrogen phosphate?

[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-cyanophenoxy)-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 798.92 g/mol, XLogP of 6.88, 28 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-cyanophenoxy)-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 167002246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).